5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C25H22N2O7S — CID 18897265

IUPAC5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C25H22N2O7S/c28-20-10-9-17(14-19(20)25(33)34)27-24(32)23(15-5-2-1-3-6-15)35-18-8-4-7-16(13-18)26-21(29)11-12-22(30)31/h1-10,13-14,23,28H,11-12H2,(H,26,29)(H,27,32)(H,30,31)(H,33,34)
InChIKeyJDHVIJFVCJRDGO-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.37
Rot. Bonds10

About 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 18897265) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
PubChem CID18897265
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C25H22N2O7S/c28-20-10-9-17(14-19(20)25(33)34)27-24(32)23(15-5-2-1-3-6-15)35-18-8-4-7-16(13-18)26-21(29)11-12-22(30)31/h1-10,13-14,23,28H,11-12H2,(H,26,29)(H,27,32)(H,30,31)(H,33,34)
InChIKeyJDHVIJFVCJRDGO-UHFFFAOYSA-N
XLogP4.37
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250
5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18894447
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 18897265) is 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is O=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1.
What is the InChIKey of 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is JDHVIJFVCJRDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c28-20-10-9-17(14-19(20)25(33)34)27-24(32)23(15-5-2-1-3-6-15)35-18-8-4-7-16(13-18)26-21(29)11-12-22(30)31/h1-10,13-14,23,28H,11-12H2,(H,26,29)(H,27,32)(H,30,31)(H,33,34).
What are the key properties of 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 494.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 18897265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).